(4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C24H33NO3 — CID 59578257

About (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 59578257) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 59578257
• Molecular Formula: C24H33NO3
• Molecular Weight: 383.53 g/mol
• Exact Mass: 383.25
• IUPAC Name: (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: CCO/N=C1\C=C\CC/C=C/C[C@@H](C(C)C)OC(=O)c2c(C)cc(C)cc2C1
• InChI: InChI=1S/C24H33NO3/c1-6-27-25-21-12-10-8-7-9-11-13-22(17(2)3)28-24(26)23-19(5)14-18(4)15-20(23)16-21/h9-12,14-15,17,22H,6-8,13,16H2,1-5H3/b11-9+,12-10+,25-21+/t22-/m0/s1
• InChIKey: OCFYINFIHOTXFZ-IFXFBGNDSA-N
• XLogP: 5.72
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 59578257) is (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is CCO/N=C1\C=C\CC/C=C/C[C@@H](C(C)C)OC(=O)c2c(C)cc(C)cc2C1.

What is the InChIKey of (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is OCFYINFIHOTXFZ-IFXFBGNDSA-N. The full InChI is InChI=1S/C24H33NO3/c1-6-27-25-21-12-10-8-7-9-11-13-22(17(2)3)28-24(26)23-19(5)14-18(4)15-20(23)16-21/h9-12,14-15,17,22H,6-8,13,16H2,1-5H3/b11-9+,12-10+,25-21+/t22-/m0/s1.

What are the key properties of (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 383.53 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6E,10E,12Z)-12-ethoxyimino-16,18-dimethyl-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 59578257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).